Molecular modeling study bioactive natural product of khellin analogues as a novel potential pharmacophore of EGFR inhibitors

Abstract

Khelline is naturally occurring furochromone exhibited significant Epidermal Growth Factor Receptor (EGFR) inhibitory activity. The newly synthesized compounds 2–5 displayed the most potent EGFR inhibitory activity on MCF-7 and HeLa. In vitro study against 59 different human tumour cell lines derived from nine cancer type in NCI (USA), which was presented and documented. Molecular docking simulation was performed to position compounds 1–5 into the EGFR active site to determine the probable binding mode.

Keywords::

• EGFR inhibitor
• anticancer
• furochromone
• khellin
• molecular docking

Acknowledgments

The authors would like to express their gratitude and thanks Dr. Amira M Gamal-Eldeen at National Cancer Institute, Cairo, Egypt for doing the antitumor testing of the new compounds. Our sincere acknowledgments to Chemical Computing Group Inc, 1010 Sherbrooke Street West, Suite 910, Montreal, H3A 2R7, Canada, for its valuable agreement to use the package of MOE 2008.10 software.